[Wien] supercell

[Mohamed ouaissa]

Dear Peter,

Thanks, but can you tell me if my method to dope a structure is
      correct?

In other words, I have 74 Imma with B lattice, so select B lattice
      in StructGen to split positions and add atoms, then use sgroup to
      find the new structure (12 C2/m).

Is it possible to tell me what i should do exactely?

Thanks in advance for your response.

Mohamed




________________________________
 De : Peter Blaha <pblaha at theochem.tuwien.ac.at>
À : A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> 
Envoyé le : Mercredi 9 janvier 2013 7h16
Objet : Re: [Wien] supercell
 
At www.wien2k.at you can find the lecture note of our workshop at pennstate (http://www.wien2k.at/)

Checkout my "getting started" document and maybe you can then understand the meaning of P,B or F
in supercell.

Am 09.01.2013 00:27, schrieb Mohamed ouaissa:
> Dear wien2k users,
>
> I want to dope an element Y into the inverse spinel structure AB2O4.  It has spacegroup 227 Fd-3m.  However, Wien2k led me to use spacegroup 74 Imma with B lattice for this
> structure, because it requires use of non-equivalent atoms.  To dope element Y in place of element A, for example A1-xYxB2O4 with different values of x , I use supercell
> input 1, 1, and 1 for number of cells in x, y, and z direction, and shift of atoms (0, 0, 0).  Since my the starting lattice is B, so I used a target lattice of B.  Then, I
> split element A having one non-equivalent position into two non-equivalent positions (for element A and Y) using StructGen. Finally, after running sgroup, it gives me a
> structure with spacegroup 12 C2/m having CXZ lattice.  Does someone know if this is the correct procedure?  Is it correct to use B as the target lattice, or should the P
> lattice be used to split the 4e site for spacegroup 51 Pmma having P lattice?
>
> What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, and 2 ??
>
> Thanks in advance for your response.
>
> Mohamed Ouaissa
>
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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